methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate

C31H31ClN6O5 — CID 126598725

IUPACmethyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(NC(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)nn(C)c2c1
InChIInChI=1S/C31H31ClN6O5/c1-37-26-17-21(33-29(40)42-2)10-11-22(26)27(36-37)34-25(15-19-7-4-3-5-8-19)28(39)38-14-6-13-31(18-38)23-16-20(32)9-12-24(23)35-30(41)43-31/h3-5,7-12,16-17,25H,6,13-15,18H2,1-2H3,(H,33,40)(H,34,36)(H,35,41)/t25?,31-/m0/s1
InChIKeyVKQMZGJLZFGXQF-KHTLXAHUSA-N
MW603.08 g/mol
LogP5.51
Rot. Bonds6

About methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate

methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate (PubChem CID 126598725) has the molecular formula C31H31ClN6O5 and a molecular weight of 603.08 g/mol. Its IUPAC name is methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate
PubChem CID126598725
Molecular FormulaC31H31ClN6O5
Molecular Weight603.08 g/mol
Exact Mass602.20
IUPAC Namemethyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(NC(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)nn(C)c2c1
InChIInChI=1S/C31H31ClN6O5/c1-37-26-17-21(33-29(40)42-2)10-11-22(26)27(36-37)34-25(15-19-7-4-3-5-8-19)28(39)38-14-6-13-31(18-38)23-16-20(32)9-12-24(23)35-30(41)43-31/h3-5,7-12,16-17,25H,6,13-15,18H2,1-2H3,(H,33,40)(H,34,36)(H,35,41)/t25?,31-/m0/s1
InChIKeyVKQMZGJLZFGXQF-KHTLXAHUSA-N
XLogP5.51
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate with MolForge

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Related Compounds

CID 118478885
CID 118478885
CID 126568203
CID 126568203
CID 126586032
CID 126586032
CID 118472065
CID 118472065
CID 126568032
CID 126568032
CID 126568124
CID 126568124
CID 140773060
CID 140773060
CID 166086623
CID 166086623
CID 166086661
CID 166086661
CID 166086674
CID 166086674
CID 166086676
CID 166086676
CID 166086677
CID 166086677

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate (CID 126598725) is methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate is COC(=O)Nc1ccc2c(NC(Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc34)nn(C)c2c1.
What is the InChIKey of methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate?
The InChIKey is VKQMZGJLZFGXQF-KHTLXAHUSA-N. The full InChI is InChI=1S/C31H31ClN6O5/c1-37-26-17-21(33-29(40)42-2)10-11-22(26)27(36-37)34-25(15-19-7-4-3-5-8-19)28(39)38-14-6-13-31(18-38)23-16-20(32)9-12-24(23)35-30(41)43-31/h3-5,7-12,16-17,25H,6,13-15,18H2,1-2H3,(H,33,40)(H,34,36)(H,35,41)/t25?,31-/m0/s1.
What are the key properties of methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate?
methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate has a molecular weight of 603.08 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-methylindazol-6-yl]carbamate is sourced from PubChem (CID 126598725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).